A computational study on the potential application of zigzag carbon nanotubes in Mg-ion batteries

Molecular dynamics assessment of doxorubicin–carbon nanotubes molecular interactions for the design of drug delivery systems

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CuO nano hexagons, an efficient energy storage material for Li- ion battery application

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A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries

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First-principles simulations of lithiation–deformation behavior in silicon nanotube electrodes

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Tin Selenide – Multi-Walled Carbon Nanotubes Hybrid Anodes for High Performance Lithium-Ion Batteries

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Density functional theory study of interaction of graphene with hypoxanthine, xanthine, and uric acid

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Impact of cation–π interactions on the cell voltage of carbon nanotube-based Li batteries

(2016) Shaohua Gao et al.   Nanoscale

Structure stability of TiAu 4 nanocluster with water adsorption

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Two-dimensional imaging of charge/discharge by Bragg edge analysis of electrode materials for pulsed neutron-beam transmission spectra of a Li-ion battery

(2016) Koichi Kino et al.   SOLID STATE IONICS

Oxygen character in the density of states as an indicator of the stability of Li-ion battery cathode materials

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Hydrogen physisorption energies for bumpy, saturated, nitrogen-doped single-walled carbon nanotubes

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Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study

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Cathode materials for magnesium and magnesium-ion based batteries

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Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets

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Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors

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F−, Cl−, Li+ and Na+ adsorption on AlN nanotube surface: A DFT study

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Electrochemical performance of Li-ion batteries assembled with water-processable electrodes

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DNA nucleobase interaction with graphene like BC 3 nano-sheet based on density functional theory calculations

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Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

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Defective Graphene as a High-Capacity Anode Material for Na- and Ca-Ion Batteries

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Ti3C2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries

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TeO2 nanostructures as a NO2 sensor: DFT investigation

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ZnO Nanocluster as a Potential Catalyst for Dissociation of H2S Molecule

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The alkali and alkaline earth metal doped ZnO nanotubes: DFT studies

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Detection of paracetamol by armchair BN nanotubes: a molecular study

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Modification of the electronic properties of zigzag (n = 5–10) and armchair (n = 3, 5) carbon nanotubes by K atom adsorption

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Ammonia monitoring by carbon nitride nanotubes: A density functional study

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Sodium-Ion Batteries

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A high energy-density tin anode for rechargeable magnesium-ion batteries

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A computational study of AlN nanotube as an oxygen detector

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First Principles Calculations of Electric Field Effect on the (6,0) Zigzag Single-Walled Silicon Carbide Nanotube for use in Nano-Electronic Circuits

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B-doping makes the carbon nanocones sensitive towards NO molecules

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Si-decorated graphene: a superior media for lithium-ions storage

(2012) Narges Sharifi et al.   STRUCTURAL CHEMISTRY

Carbon nanotubes grown in situ on graphene nanosheets as superior anodes for Li-ion batteries

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Contributions of counter-charge in a potassium channel voltage-sensor domain

(2011) Stephan A Pless et al.   Nature Chemical Biology

Carbon- and silicon-capped silicon carbide nanotubes: An ab initio study

(2011) K. Adhikari et al.   PHYSICS LETTERS A

Electronic and dynamics properties of a molecular wire of graphane nanoclusters

(2011) A. León et al.   PHYSICS LETTERS A

Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods

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High-power lithium batteries from functionalized carbon-nanotube electrodes

(2010) Seung Woo Lee et al.   Nature Nanotechnology

Attractive noncovalent interactions in asymmetric catalysis: Links between enzymes and small molecule catalysts

(2010) R. R. Knowles et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On the Way to Rechargeable Mg Batteries: The Challenge of New Cathode Materials†

(2009) E. Levi et al.   CHEMISTRY OF MATERIALS

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Building better batteries

(2008) M. Armand et al.   NATURE

cclib: A library for package-independent computational chemistry algorithms

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